PUBCHEM-ZINC05132031

MMsINC code: MMs03206982

• Type: Neutral
• Formula: C₉H₁₇NO₇S
• SMILES: SCC(NC(C(O)C(O)C(O)CO)C=O)C(O)=O
• InChI: InChI=1/C9H17NO7S/c11-1-4(10-5(3-18)9(16)17)7(14)8(15)6(13)2-12/h1,4-8,10,12-15,18H,2-3H2,(H,16,17)/t4-,5+,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=97.8932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.301 g/mol
• logS: 0.43583
• SlogP: -3.3985
• Reactive groups: 1

Topological Properties

• Globularity: 0.078209
• Sterimol/B1: 3.02356
• Sterimol/B2: 3.51859
• Sterimol/B3: 4.47365
• Sterimol/B4: 4.55354
• Sterimol/L: 14.4148

Surface and Volume Properties

• Accessible surface: 472.464
• Positive charged surface: 311.786
• Negative charged surface: 160.678
• Volume: 238.375
• Hydrophobic surface: 159.274
• Hydrophilic surface: 313.19

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1